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| CAS No.: | 768-36-5 |
|---|---|
| Name: | 3-pyrazinecarboxaMide 1-oxide |
| Molecular Structure: | |
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| Formula: | C5H5N3O2 |
| Molecular Weight: | 139.114 |
| Synonyms: | 2-Pyrazinecarboxamide, 4-oxide; |
| Density: | 1.52g/cm3 |
| Boiling Point: | 597.5 °C at 760 mmHg |
| Flash Point: | 315.1 °C |
| PSA: | 81.44000 |
| LogP: | 0.30930 |
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Specification
The 4-Oxidopyrazine-2-carboxamide, with CAS registry number 768-36-5, has the systematic name of pyrazine-2-carboxamide 4-oxide. Besides this, it is also called 2-Pyrazinecarboxamide, 4-oxide. And the chemical formula of this chemical is C5H5N3O2.
Physical properties of 4-Oxidopyrazine-2-carboxamide: (1)ACD/LogP: -3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.68; (6)ACD/KOC (pH 7.4): 2.68; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 57.31 Å2; (11)Index of Refraction: 1.659; (12)Molar Refractivity: 33.66 cm3; (13)Molar Volume: 91.2 cm3; (14)Polarizability: 13.34×10-24cm3; (15)Surface Tension: 71.2 dyne/cm; (16)Density: 1.52 g/cm3; (17)Flash Point: 315.1 °C; (18)Enthalpy of Vaporization: 88.99 kJ/mol; (19)Boiling Point: 597.5 °C at 760 mmHg; (20)Vapour Pressure: 3.07E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][n+]1ccnc(C(=O)N)c1
(2)InChI: InChI=1/C5H5N3O2/c6-5(9)4-3-8(10)2-1-7-4/h1-3H,(H2,6,9)
(3)InChIKey: WWQPCELPPKZBJE-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C5H5N3O2/c6-5(9)4-3-8(10)2-1-7-4/h1-3H,(H2,6,9)
(5)Std. InChIKey: WWQPCELPPKZBJE-UHFFFAOYSA-N